(2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one

• ChemBase ID: 198599
• Molecular Formular: C31H42N2O2
• Molecular Mass: 474.67738
• Monoisotopic Mass: 474.32462859
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(cc1)C(C)C)CC
• InChI: InChI=1S/C31H42N2O2/c1-5-32(6-2)27-17-15-26(16-18-27)30-28-9-7-8-20-31(28,35)21-22-33(30)29(34)19-12-24-10-13-25(14-11-24)23(3)4/h10-19,23,28,30,35H,5-9,20-22H2,1-4H3/b19-12+/t28-,30-,31-/m0/s1
• InChIKey: VUKJILLDBZDVEJ-UJFCCYPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(4-isopropylphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164254509
• PubChem CID: 16399207

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.811625
• LogD (pH = 7.4): 6.200624
• Log P: 6.2087297
• Molar Refractivity: 147.1766 cm^3
• Polarizability: 56.20759 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds